4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide

C10H16N2OS3 — CID 82440690

IUPAC4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(CSC(C)C)sc1C(N)=S
InChIInChI=1S/C10H16N2OS3/c1-6(2)15-5-8-12-7(4-13-3)9(16-8)10(11)14/h6H,4-5H2,1-3H3,(H2,11,14)
InChIKeyAAVGAOHAXKCDCM-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.57
Rot. Bonds6

About 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide

4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82440690) has the molecular formula C10H16N2OS3 and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
PubChem CID82440690
Molecular FormulaC10H16N2OS3
Molecular Weight276.45 g/mol
Exact Mass276.04
IUPAC Name4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(CSC(C)C)sc1C(N)=S
InChIInChI=1S/C10H16N2OS3/c1-6(2)15-5-8-12-7(4-13-3)9(16-8)10(11)14/h6H,4-5H2,1-3H3,(H2,11,14)
InChIKeyAAVGAOHAXKCDCM-UHFFFAOYSA-N
XLogP2.57
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82440694
2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide
CID 82440824
4-(methoxymethyl)-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carbothioamide
CID 82441712
2-(diethylamino)-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide
CID 82441798
2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427335
N-[[4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82440685
4-(methoxymethyl)-2-(2-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82439956
4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide
CID 82440935
2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
CID 82434321
2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide
CID 82440707
4-(methoxymethyl)-2-propyl-1,3-thiazole-5-carboximidamide
CID 82440152
1-[4-cyclopropyl-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-5-yl]ethanone
CID 82436764

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide (CID 82440690) is 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide is COCc1nc(CSC(C)C)sc1C(N)=S.
What is the InChIKey of 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is AAVGAOHAXKCDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS3/c1-6(2)15-5-8-12-7(4-13-3)9(16-8)10(11)14/h6H,4-5H2,1-3H3,(H2,11,14).
What are the key properties of 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82440690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).